(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate

C20H18O4 — CID 8708014

IUPAC(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
SMILESCC(C)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H18O4/c1-13(2)15-9-7-14(8-10-15)12-23-19(21)17-11-16-5-3-4-6-18(16)24-20(17)22/h3-11,13H,12H2,1-2H3
InChIKeyZGYXQFOVIHTPKS-UHFFFAOYSA-N
MW322.36 g/mol
LogP4.27
Rot. Bonds4

About (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate

(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate (PubChem CID 8708014) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
PubChem CID8708014
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate
SMILESCC(C)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C20H18O4/c1-13(2)15-9-7-14(8-10-15)12-23-19(21)17-11-16-5-3-4-6-18(16)24-20(17)22/h3-11,13H,12H2,1-2H3
InChIKeyZGYXQFOVIHTPKS-UHFFFAOYSA-N
XLogP4.27
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
(5-methoxycarbonylfuran-2-yl)methyl 2-oxochromene-3-carboxylate
CID 8707757
3,3-bis(4-hydroxyphenyl)propyl 2-oxochromene-3-carboxylate
CID 144565309
(3-fluorophenyl)methyl 2-oxochromene-3-carboxylate
CID 1264340
benzyl 7-hydroxy-2-oxochromene-3-carboxylate
CID 101425420
[4-(4-nitrophenyl)sulfanylphenyl]methyl 2-oxochromene-3-carboxylate
CID 2221394
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 154578174
3-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 9109783
2-oxo-N-(4-propan-2-ylphenyl)chromene-3-carboxamide
CID 724176
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate (CID 8708014) is (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate is CC(C)c1ccc(COC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate?
The InChIKey is ZGYXQFOVIHTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-13(2)15-9-7-14(8-10-15)12-23-19(21)17-11-16-5-3-4-6-18(16)24-20(17)22/h3-11,13H,12H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate?
(4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 2-oxochromene-3-carboxylate is sourced from PubChem (CID 8708014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).